ethyl 3-[(2R,3aR,4R,6R,6aR)-4-[5-fluoro-2,4-dioxo-3-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidin-1-yl]-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoate

C31H45FN2O8 — CID 76685113

IUPACethyl 3-[(2R,3aR,4R,6R,6aR)-4-[5-fluoro-2,4-dioxo-3-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidin-1-yl]-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoate
SMILESCCOC(=O)CC[C@@]1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cc(F)c(=O)n(C/C=C(\C)CC/C=C(/C)CCC=C(C)C)c1=O
InChIInChI=1S/C31H45FN2O8/c1-7-39-25(36)14-16-31(6)41-26-24(19-35)40-29(27(26)42-31)34-18-23(32)28(37)33(30(34)38)17-15-22(5)13-9-12-21(4)11-8-10-20(2)3/h10,12,15,18,24,26-27,29,35H,7-9,11,13-14,16-17,19H2,1-6H3/b21-12-,22-15+/t24-,26-,27-,29-,31-/m1/s1
InChIKeyVRPUQOIMJGNHKQ-AMKIZNHTSA-N
MW592.71 g/mol
LogP4.30
Rot. Bonds14

About ethyl 3-[(2R,3aR,4R,6R,6aR)-4-[5-fluoro-2,4-dioxo-3-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidin-1-yl]-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoate

ethyl 3-[(2R,3aR,4R,6R,6aR)-4-[5-fluoro-2,4-dioxo-3-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidin-1-yl]-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoate (PubChem CID 76685113) has the molecular formula C31H45FN2O8 and a molecular weight of 592.71 g/mol. Its IUPAC name is ethyl 3-[(2R,3aR,4R,6R,6aR)-4-[5-fluoro-2,4-dioxo-3-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidin-1-yl]-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2R,3aR,4R,6R,6aR)-4-[5-fluoro-2,4-dioxo-3-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidin-1-yl]-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoate
PubChem CID76685113
Molecular FormulaC31H45FN2O8
Molecular Weight592.71 g/mol
Exact Mass592.32
IUPAC Nameethyl 3-[(2R,3aR,4R,6R,6aR)-4-[5-fluoro-2,4-dioxo-3-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidin-1-yl]-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoate
SMILESCCOC(=O)CC[C@@]1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cc(F)c(=O)n(C/C=C(\C)CC/C=C(/C)CCC=C(C)C)c1=O
InChIInChI=1S/C31H45FN2O8/c1-7-39-25(36)14-16-31(6)41-26-24(19-35)40-29(27(26)42-31)34-18-23(32)28(37)33(30(34)38)17-15-22(5)13-9-12-21(4)11-8-10-20(2)3/h10,12,15,18,24,26-27,29,35H,7-9,11,13-14,16-17,19H2,1-6H3/b21-12-,22-15+/t24-,26-,27-,29-,31-/m1/s1
InChIKeyVRPUQOIMJGNHKQ-AMKIZNHTSA-N
XLogP4.30
TPSA118.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.71
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 3-[(2R,3aR,4R,6R,6aR)-4-[5-fluoro-2,4-dioxo-3-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidin-1-yl]-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5-fluoropyrimidine-2,4-dione
CID 118431330
5-fluoro-1-[6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrimidine-2,4-dione
CID 123257883
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-3-(3,7,11,15-tetramethylhexadec-2-enyl)pyrimidine-2,4-dione
CID 154956753
1-[(4R,6R,6aS)-2,2-diethyl-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione;ethyl 3-[(4R,6R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoate;5-fluoro-1-[(4R,6R)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]pyridine-2,4-dione
CID 158376629
3-[(2S,4S,6S)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoic acid
CID 118271748
ethyl (4Z,8Z,12Z,16Z,20Z,24Z,28Z,32Z,36Z,40Z,44Z,48E,52E)-5,9,13,17,21,25,29,33,37,41,45,49,53,57-tetradecamethyloctapentaconta-4,8,12,16,20,24,28,32,36,40,44,48,52,56-tetradecaenoate
CID 11491628
ethyl 3-[(2S,4aR,7S,7aR)-7-hydroxy-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]propanoate
CID 67888564
ethyl 4-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6,7-bis(4-fluorophenyl)-2,4-dioxopteridin-3-yl]butanoate
CID 51350857
5-fluoro-1,3-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 22814532
[3-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-aminopropanoate
CID 10547467
1-[(4R,6R,6aS)-2,2-diethyl-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione
CID 118444761
ethyl 7,11-dimethyl-3-oxododeca-6,10-dienoate
CID 54120364

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2R,3aR,4R,6R,6aR)-4-[5-fluoro-2,4-dioxo-3-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidin-1-yl]-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoate?
The IUPAC name of ethyl 3-[(2R,3aR,4R,6R,6aR)-4-[5-fluoro-2,4-dioxo-3-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidin-1-yl]-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoate (CID 76685113) is ethyl 3-[(2R,3aR,4R,6R,6aR)-4-[5-fluoro-2,4-dioxo-3-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidin-1-yl]-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[(2R,3aR,4R,6R,6aR)-4-[5-fluoro-2,4-dioxo-3-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidin-1-yl]-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoate?
The canonical SMILES for ethyl 3-[(2R,3aR,4R,6R,6aR)-4-[5-fluoro-2,4-dioxo-3-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidin-1-yl]-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoate is CCOC(=O)CC[C@@]1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cc(F)c(=O)n(C/C=C(\C)CC/C=C(/C)CCC=C(C)C)c1=O.
What is the InChIKey of ethyl 3-[(2R,3aR,4R,6R,6aR)-4-[5-fluoro-2,4-dioxo-3-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidin-1-yl]-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoate?
The InChIKey is VRPUQOIMJGNHKQ-AMKIZNHTSA-N. The full InChI is InChI=1S/C31H45FN2O8/c1-7-39-25(36)14-16-31(6)41-26-24(19-35)40-29(27(26)42-31)34-18-23(32)28(37)33(30(34)38)17-15-22(5)13-9-12-21(4)11-8-10-20(2)3/h10,12,15,18,24,26-27,29,35H,7-9,11,13-14,16-17,19H2,1-6H3/b21-12-,22-15+/t24-,26-,27-,29-,31-/m1/s1.
What are the key properties of ethyl 3-[(2R,3aR,4R,6R,6aR)-4-[5-fluoro-2,4-dioxo-3-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidin-1-yl]-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoate?
ethyl 3-[(2R,3aR,4R,6R,6aR)-4-[5-fluoro-2,4-dioxo-3-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidin-1-yl]-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoate has a molecular weight of 592.71 g/mol, XLogP of 4.30, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2R,3aR,4R,6R,6aR)-4-[5-fluoro-2,4-dioxo-3-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidin-1-yl]-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoate is sourced from PubChem (CID 76685113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).